Structure of molecule 81171

Molecule card · MolClass #81171

RH 01407

RH 01407: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
RH 01407Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81171
InChIKey
IFYXWLHJIQUYTC-UHFFFAOYSA-N
Canonical SMILES
Cn1c(nnc1Sc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])C(F)(F)F
Standard InChI
InChI=1S/C11H5F6N5O4S/c1-20-8(11(15,16)17)18-19-9(20)27-7-5(21(23)24)2-4(10(12,13)14)3-6(7)22(25)26/h2-3H,1H3
Stored Murcko scaffold
n1nc(Sc2ccccc2)[nH]c1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
142.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
417.245 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.202
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
92.4%
Applicability domain
In domain
Scaffold similarity
77.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.1%
Applicability domain
In domain
Scaffold similarity
69.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
85.9%
Applicability domain
Outside domain
Scaffold similarity
26.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
53.4%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
41.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
54.9%
Applicability domain
Outside domain
Scaffold similarity
20.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
66.0%
Applicability domain
Outside domain
Scaffold similarity
29.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
60.8%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
21.3%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
59.8%
Applicability domain
Outside domain
Scaffold similarity
19.5%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
91.8%
Applicability domain
Outside domain
Scaffold similarity
23.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RH 01407